Geometry & MOs

Info

ID:	398696
PubChem CID:	135034858
Reduced:	ClSO2C17H17 (1)
Stoich.:	ABC2D17E17 (1)
Weight, g/mol:	399.03711
ΔH_f, kcal/mol:	-59.09
Dipole, Da:	3.06
IP(EA), eV:	-8.86(-0.29)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-phenylisoquinoline

Drug info:

PubChemData

Smile

CC(=O)OC(CSCC1=CC=CC=C1)C2=CC=C(C=C2)Cl

DOS

IR

Vibrations